Hi,
I‘m trying to use the H-REMD for umbrella sampling. I'm using a generalized
distance reaction coordinate, which is not periodic. Therefore I tried the
gremd_acyc keyword. However, it gives the "error in reading namelist cntrl"
using sander.MPI and amber version 20.11. This error disappears when not
including this keyword. I also tried version 20.06 and 22.00 but neither
version works. I need to use the semiempirical QM/MM so I can't switch to
pmemd.MPI.
I notice that this keyword is introduced in Sept 2019. I can't find any
examples including the amber test codes.
I paste my input file below. Any suggestions or examples are appreciated.
Best,
Zhuoran
HREMD-Umbrella sampling
&cntrl
imin = 0,
irest = 1,
iwrap = 1,
ntx = 5,
ntxo= 1,
nstlim= 100,
dt = 0.001,
ntc = 1,
ntf = 1,
cut = 8,
ntb = 2,
ntp = 1,
pres0 = 1.0,
taup= 5.0,
ntpr= 500,
ntwx= 500,
ntt = 3,
gamma_ln = 1.0,
temp0 = 300.0,
ioutfm= 1,
ifqnt = 1,
nmropt= 1,
ig = 4746,
numexchg = 5,
gremd_acyc=1
/
&qmmm
qmmask=':1',
qmcharge=-2,
qm_theory='PM3',
qmshake=1,
qm_ewald=1, qm_pme=1,
/
&wt
type='DUMPFREQ', istep1=500,
/
&wt
type='END',
/
DISANG=disang_cocc_001.in
DUMPAVE=cocc_001.dat
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Received on Mon Aug 15 2022 - 13:00:03 PDT
